Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:34:29 UTC |
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Update Date | 2016-11-09 01:17:51 UTC |
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Accession Number | CHEM024227 |
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Identification |
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Common Name | (-)-Fumigaclavine B |
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Class | Small Molecule |
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Description | (-)-Fumigaclavine B is a mycotoxin from Aspergillus fumigatus and Rhizopus arrhizu |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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N-Demethylfrangulanine | HMDB | Fumigaclavine b | HMDB | 6,8-Dimethylergolin-9-ol | HMDB | Isofumigaclavine b | HMDB |
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Chemical Formula | C16H20N2O |
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Average Molecular Mass | 256.343 g/mol |
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Monoisotopic Mass | 256.158 g/mol |
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CAS Registry Number | 6879-93-2 |
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IUPAC Name | 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-3-ol |
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Traditional Name | 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-3-ol |
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SMILES | CC1CN(C)C2CC3=CNC4=CC=CC(C2C1O)=C34 |
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InChI Identifier | InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3 |
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InChI Key | JUXRVSRUBIFVKE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Ergoline and derivatives |
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Sub Class | Clavines and derivatives |
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Direct Parent | Clavines and derivatives |
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Alternative Parents | |
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Substituents | - Clavine skeleton
- Indoloquinoline
- Benzoquinoline
- Pyrroloquinoline
- Quinoline
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindole or derivatives
- Aralkylamine
- Benzenoid
- Piperidine
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-1920000000-81fed3643e2843d2b1f1 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-006t-7963000000-2c120c45120ede6301af | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-1b660ecea89bd9325ef5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1290000000-d07330c7897fca721935 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-3900000000-1a8188063faf0b18fcb9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-ca82db7f0f7f6291e478 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-ef72f227b8673d1b10e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004r-0890000000-c960f8bbaaa20800cc46 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0090000000-d859a3cf6e1c9345396e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0390000000-13481dda933b6e9ac3d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-0900000000-b35006c40391c11a8811 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-0090000000-97d8d65a48f025f64a37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-d7017d8926ef3a2cac18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ni-0940000000-00b87fbb8c4f9f1015a0 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0030201 |
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FooDB ID | FDB002019 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00011248 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 35013159 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5318090 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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